# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/edf94faa-546f-469f-813a-c336c9dec67e/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Cs2KScCl6 / Fm-3m (225) / materials id 571124](https://mdr.nims.go.jp/datasets/a7c01148-38d4-429c-8500-659ba9455adf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Cs K Sc Cl   1.0    10.8548578100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8548578100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8548578100000004 Cs K Sc Cl   8   4   4  24Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7726469900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7273530100000001   0.2726469900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2726469900000000   0.7273530100000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2273530100000000  0.0000000000000000   0.0000000000000000  0.2726469900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2273530100000000   0.2726469900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7726469900000000   0.7273530100000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7273530100000001  0.5000000000000000   0.5000000000000000  0.7726469900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2273530100000000   0.7726469900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7726469900000000   0.2273530100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2273530100000000  0.5000000000000000   0.5000000000000000  0.2726469900000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7273530100000001   0.7726469900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2726469900000000   0.2273530100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7273530100000001  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000